Property map collective variable as a useful tool for force field correction

• Main Authors: Trapl, Dalibor, Krupička, Martin, Višňovský, Vladimir, Hozzová, Jana, Oľha, Jaroslav, Křenek, Aleš, Spiwok, Vojtěch
• Format: Dataset
• Language: English
• Published: Materials Cloud 2021
• Subjects: molecular dynamics simulation; molecular mechanics; DFT; free energy; Lambda; Orca
• Online Access: https://dx.doi.org/10.24435/materialscloud:bx-gb; https://archive.materialscloud.org/record/2021.157

Molecular mechanics potentials for small molecules suffer inaccuracies. To apply corrections we used a concept called property map to calculate corrections. It was calculated as a sum of [correction_i exp(-lambda D(x, x_i))] divided by the sum of [exp(-lambda D(x, x_i))], where correction_i is the d...